11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

C27H24N4O3S — CID 2134920

IUPAC11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5c(C)cccc5n3)c2=O)CCC4)cc1
InChIInChI=1S/C27H24N4O3S/c1-3-17-10-12-19(13-11-17)31-25(33)24-20-7-5-8-21(20)35-26(24)29(27(31)34)15-18-14-23(32)30-16(2)6-4-9-22(30)28-18/h4,6,9-14H,3,5,7-8,15H2,1-2H3
InChIKeyJLXXZIUMVNHRDS-UHFFFAOYSA-N
MW484.58 g/mol
LogP3.63
Rot. Bonds4

About 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione

11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (PubChem CID 2134920) has the molecular formula C27H24N4O3S and a molecular weight of 484.58 g/mol. Its IUPAC name is 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.

Molecular Properties

Compound Name11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
PubChem CID2134920
Molecular FormulaC27H24N4O3S
Molecular Weight484.58 g/mol
Exact Mass484.16
IUPAC Name11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione
SMILESCCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5c(C)cccc5n3)c2=O)CCC4)cc1
InChIInChI=1S/C27H24N4O3S/c1-3-17-10-12-19(13-11-17)31-25(33)24-20-7-5-8-21(20)35-26(24)29(27(31)34)15-18-14-23(32)30-16(2)6-4-9-22(30)28-18/h4,6,9-14H,3,5,7-8,15H2,1-2H3
InChIKeyJLXXZIUMVNHRDS-UHFFFAOYSA-N
XLogP3.63
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione with MolForge

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Related Compounds

3-(4-ethylphenyl)-1-(4-fluorobenzyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 15989121
2-[3-(4-ethylphenyl)-2,4-dioxo-3,4,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-1(5H)-yl]-N,N-dipropylacetamide
CID 15989194
N,N-Diethyl-5-methyl-2,4-dioxo-1-({4-oxo-4H-pyrido[1,2-A]pyrimidin-2-YL}methyl)-3-phenyl-1H,2H,3H,4H-thieno[2,3-D]pyrimidine-6-carboxamide
CID 3414029
3-(4-methylphenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrimidine-2,4(1H,3H)-dione
CID 4057687
3-(3,4-dimethylphenyl)-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 4293590
1-[(7-Chloro-4-oxo-2-pyrido[1,2-a]pyrimidinyl)methyl]-3-(3-fluoro-4-methylphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 4448498
3-(4-chlorophenyl)-5,6-dimethyl-1-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 4534488
2-(1,3-diketo-2-phenyl-7,8-dihydro-6H-cyclopenta[2,3]thieno[2,4-b]pyrimidin-4-yl)-N,N-diethyl-acetamide
CID 9550832
7,7-dimethyl-4-phenyl-4,6,7,9-tetrahydro-1H-imidazo[1,2-a]thiopyrano[4',3':4,5]thieno[3,2-e]pyrimidin-5(2H)-one hydrochloride
CID 9551720
3-(4-ethylphenyl)-1-[2-(4-fluorophenyl)-2-oxoethyl]-1,5,6,7-tetrahydro-2H-cyclopenta[4,5]thieno[2,3-d]pyrimidine-2,4(3H)-dione
CID 15989165
1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-6-(4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl)-3-phenylthieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 44417615
2-(2,4-dioxo-3-phenyl-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidin-1(2H)-yl)-N,N-dipropylacetamide
CID 15989298

Frequently Asked Questions

What is the IUPAC name of 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The IUPAC name of 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione (CID 2134920) is 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione.
What is the SMILES notation for 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The canonical SMILES for 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is CCc1ccc(-n2c(=O)c3c4c(sc3n(Cc3cc(=O)n5c(C)cccc5n3)c2=O)CCC4)cc1.
What is the InChIKey of 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
The InChIKey is JLXXZIUMVNHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3S/c1-3-17-10-12-19(13-11-17)31-25(33)24-20-7-5-8-21(20)35-26(24)29(27(31)34)15-18-14-23(32)30-16(2)6-4-9-22(30)28-18/h4,6,9-14H,3,5,7-8,15H2,1-2H3.
What are the key properties of 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione?
11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione has a molecular weight of 484.58 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethylphenyl)-9-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-diene-10,12-dione is sourced from PubChem (CID 2134920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).